Soft-SAFT Transferable Molecular Models for the Description of Gas Solubility in Eutectic Ammonium Salt-Based Solvents,Journal of Chemical & Engineering Data

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Soft-SAFT Transferable Molecular Models for the Description of Gas Solubility in Eutectic Ammonium Salt-Based Solvents
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2018-02-07 , DOI: 10.1021/acs.jced.7b01103
R. M. Ojeda ₁ , F. Llovell ₁

Affiliation

Research on new sustainable technologies focused on carbon capture is a priority in most industrial processes, particularly in the combustion of fossil fuels. One challenging option is the replacement of corrosive, volatile, and nonbiodegradable amine-based solvents by the more tunable, greener, and less expensive deep eutectic solvents (DESs). However, the large amount of eutectic mixture combinations requires an intense experimental characterization. The implementation of semipredictive theoretical models to describe the physicochemical properties is a useful tool to reduce the amount of experimental work. In this contribution, the well-established soft-SAFT equation of state is applied to develop consistent molecular models of different eutectic ammonium chloride and bromide salt-based DESs with ethylene glycol and levulinic acid to describe their density and the solubility of CO₂ and SO₂ in them. In all cases, DESs are modeled as a mixture of two independent entities, overcoming the limitations of the one-compound approach. The choice of the number of association sites is assessed combining previous experience with the analysis of the molecules charge density using the COSMO-RS software. The results obtained show an accurate description of the density and gas solubility, while presenting a set of transferable molecular parameters that can be used to screen new DESs mixtures.

中文翻译：

用于描述共晶铵盐基溶剂中气体溶解度的Soft-SAFT可转移分子模型

在大多数工业过程中，特别是在化石燃料的燃烧中，以碳捕集为重点的可持续性新技术的研究是优先事项。一种具有挑战性的选择是用更具可调性，更绿色且更便宜的深共晶溶剂（DESs）代替腐蚀性，挥发性和不可生物降解的胺基溶剂。然而，大量的共晶混合物组合需要强烈的实验表征。用半预测理论模型描述物理化学性质是减少实验工作量的有用工具。在这笔捐款中，₂和SO ₂在其中。在所有情况下，DES均被建模为两个独立实体的混合物，从而克服了单一方法的局限性。结合以前的经验和使用COSMO-RS软件对分子电荷密度进行分析，评估了缔合位点数量的选择。获得的结果显示了密度和气体溶解度的准确描述，同时提供了一组可用于筛选新DES混合物的可转移分子参数。

更新日期：2018-06-03

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